ID: ALA471117

Max Phase: Preclinical

Molecular Formula: C19H22O4

Molecular Weight: 314.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)OC2=O)cc1

Standard InChI:  InChI=1S/C19H22O4/c1-12(2)9-10-22-15-7-5-14(6-8-15)17-16(11-13(3)4)18(20)23-19(17)21/h5-9,13H,10-11H2,1-4H3

Standard InChI Key:  ZXIUCXGVUOQMSH-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 314.38

Molecular Weight (Monoisotopic): 314.1518

AlogP: 3.91

#Rotatable Bonds: 6

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.45

Np Likeness Score: 1.25

References

1. Wu MD, Cheng MJ, Wang BC, Yech YJ, Lai JT, Kuo YH, Yuan GF, Chen IS..  (2008)  Maleimide and maleic anhydride derivatives from the mycelia of Antrodia cinnamomea and their nitric oxide inhibitory activities in macrophages.,  71  (7): [PMID:18522430] [10.1021/np070634k]

2. Nakamura N, Hirakawa A, Gao JJ, Kakuda H, Shiro M, Komatsu Y, Sheu CC, Hattori M..  (2004)  Five new maleic and succinic acid derivatives from the mycelium of Antrodia camphorata and their cytotoxic effects on LLC tumor cell line.,  67  (1): [PMID:14738384] [10.1021/np030293k]

3.  (2015)  Compounds from Antrodia cinnamomea and use thereof, 

Source

Source(2):

• Scientific Literature
• BindingDB Database